2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

C29H36N4O3 — CID 70126250

IUPAC2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
SMILESCCC1=N[C@H](NC(=O)C(N)Cc2ccccc2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21
InChIInChI=1S/C29H36N4O3/c1-3-24-22-16-10-11-19(2)26(22)33(18-25(34)21-14-8-5-9-15-21)29(36)27(31-24)32-28(35)23(30)17-20-12-6-4-7-13-20/h4,6-7,10-13,16,21,23,27H,3,5,8-9,14-15,17-18,30H2,1-2H3,(H,32,35)/t23?,27-/m1/s1
InChIKeyDNKUUFCGQRWPOG-IQHZPMLTSA-N
MW488.63 g/mol
LogP3.70
Rot. Bonds8

About 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (PubChem CID 70126250) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
PubChem CID70126250
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
SMILESCCC1=N[C@H](NC(=O)C(N)Cc2ccccc2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21
InChIInChI=1S/C29H36N4O3/c1-3-24-22-16-10-11-19(2)26(22)33(18-25(34)21-14-8-5-9-15-21)29(36)27(31-24)32-28(35)23(30)17-20-12-6-4-7-13-20/h4,6-7,10-13,16,21,23,27H,3,5,8-9,14-15,17-18,30H2,1-2H3,(H,32,35)/t23?,27-/m1/s1
InChIKeyDNKUUFCGQRWPOG-IQHZPMLTSA-N
XLogP3.70
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10743149
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 70124586
3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one
CID 10686670
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-cyclopropyl-9-methyl-3H-1,4-benzodiazepin-2-one
CID 10641798
2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
CID 10721587
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (CID 70126250) is 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is CCC1=N[C@H](NC(=O)C(N)Cc2ccccc2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21.
What is the InChIKey of 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The InChIKey is DNKUUFCGQRWPOG-IQHZPMLTSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-3-24-22-16-10-11-19(2)26(22)33(18-25(34)21-14-8-5-9-15-21)29(36)27(31-24)32-28(35)23(30)17-20-12-6-4-7-13-20/h4,6-7,10-13,16,21,23,27H,3,5,8-9,14-15,17-18,30H2,1-2H3,(H,32,35)/t23?,27-/m1/s1.
What are the key properties of 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide has a molecular weight of 488.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 70126250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).